40
Coordinates from ORCA-job geom
  Ni  5.72018298610619      4.42246751399203      7.82618967237886
  Ni  4.66113531638157      4.52468327627029     10.29464593990637
  N   5.07834409418930      6.22075328962278      9.03622959786094
  C   5.22631212590775      7.28612998970609      8.51346518865368
  O   5.38870219402257      8.31423028426180      7.96311026065814
  N   5.30152517414295      2.72629669810578      9.08411385648727
  C   5.15224379915659      1.66092312414717      9.60650955295584
  O   4.98921979260141      0.63299010953690     10.15699581004721
  N   7.77372362532139      4.58288079556841      8.48451723184895
  N   2.60609053079106      4.38875483832611      9.63612266496159
  N   6.41577746607535      2.77964878720283      6.48386512067118
  N   3.82298765906332      4.29334369275587      6.79285641045644
  N   6.27760342732728      5.93513128209749      6.25167497554798
  N   3.98489967210392      6.16877458197244     11.64549525331122
  N   6.55936847706706      4.62979703583318     11.32866857023471
  N   4.08909648339392      3.01101121916725     11.86314510705687
  H   6.95915797656410      6.62318322501380      6.57091971475053
  H   5.49327600826158      6.51410591819042      5.95259573218573
  H   3.98034523516124      4.23196409497711      5.78847231001935
  H   3.21424500289510      5.09828203750325      6.91962413422473
  H   7.11341784462967      5.45113258369914     11.09910795013031
  H   7.15317194302852      3.81481326892689     11.19462428700806
  H   3.26595639855305      6.70553527117973     11.16444120949379
  H   4.75665450127944      6.82672910588418     11.73475158394869
  H   5.64562164188059      2.12368732960035      6.36964611094583
  H   7.11831125217622      2.24025745404661      6.98578275036419
  H   4.86739821941963      2.42731432303085     12.16877559009469
  H   3.40748299393081      2.32714160387975     11.53515828733609
  H   8.39983419620378      4.56055614343769      7.68156220440341
  H   8.07409905070613      3.81572434765317      9.08074762002587
  H   2.32220064365798      5.16640281019752      9.04531456135983
  H   1.98004041558530      4.41742738440988     10.43892601371116
  H   6.79470454198337      2.93000641794991      5.55107537515361
  H   7.99129965966423      5.44977901363923      8.97015713889775
  H   6.40223627923289      4.68491598938172     12.33345276890598
  H   3.69195227010044      3.39738167420815     12.71705226693527
  H   3.63437827853431      6.01946996112914     12.58949867612204
  H   2.37110170656432      3.53012573286796      9.14415482254857
  H   3.28482192640379      3.46389339066292      7.03117140577101
  H   6.66778918992877      5.54836439996132      5.39475227262181

40
Coordinates from ORCA-job geom
  Ni  5.74254735980505      4.41812033625415      7.76814803961699
  Ni  4.63936499957122      4.52931022758677     10.35330912387349
  N   5.09727267370146      6.14665816542449      9.02911581572395
  C   5.23513751620352      7.22985743009562      8.53944746582801
  O   5.39071907326927      8.27282432706723      8.01599812812769
  N   5.28476417571012      2.80078162096488      9.09249880278786
  C   5.14700751098428      1.71749489205910      9.58200443712955
  O   4.99168203289484      0.67444810263535     10.10536796601848
  N   7.79603589738159      4.56628754820779      8.45054678701965
  N   2.58582983784957      4.38091215591450      9.67095688768948
  N   6.42523102472347      2.76022652150394      6.45253930835596
  N   3.82341460526131      4.29473119468561      6.76618522552709
  N   6.29076965883067      5.94145490853175      6.21584876629584
  N   3.95633665739439      6.18707700895744     11.66884431548316
  N   6.55842668384069      4.65272433341950     11.35534033104046
  N   4.09112980737516      3.00581515434864     11.90560668757449
  H   6.97866666734399      6.62112486840844      6.53888928652017
  H   5.50390889151403      6.52559635624936      5.93447940178777
  H   3.93674286046921      4.23203866017425      5.75601413706120
  H   3.22271032858991      5.10085424007235      6.91997216923671
  H   7.08671934623751      5.48033238356459     11.09032795927497
  H   7.15917725382489      3.84665041711824     11.20148622354947
  H   3.29154953874057      6.74901401645371     11.14093770890060
  H   4.73449447529816      6.82177619130586     11.83620170992795
  H   5.64708173909352      2.12499369140333      6.28716938965768
  H   7.09145070889616      2.19893026821747      6.97932041326186
  H   4.87805001493362      2.42172715708249     12.18692042355211
  H   3.40327033287778      2.32610307285908     11.58257774835839
  H   8.44802440514121      4.53823760182009      7.66869601175173
  H   8.06977711460106      3.79811222085820      9.05805902299022
  H   2.31181067051287      5.14892684268526      9.06336693277622
  H   1.93395841858757      4.40895733708783     10.45290555093799
  H   6.85208568018989      2.91695572003943      5.54186020878311
  H   8.00367500613764      5.43149953102492      8.94333513728785
  H   6.44515228719553      4.71537398817135     12.36551953316762
  H   3.71185580514357      3.38144688153128     12.77227231131676
  H   3.52752559591679      6.03009645473805     12.57855948625621
  H   2.37826868407869      3.51558385381934      9.17833757321902
  H   3.29501384099032      3.46718792874006      7.03118345490434
  H   6.67007081888588      5.56576638891520      5.34922011742339

40
Coordinates from ORCA-job geom
  Ni  5.77101911129001      4.42196415335312      7.70949940064451
  Ni  4.61077718341128      4.52546441769038     10.41168466974470
  N   5.07469346857166      6.07445135856885      9.01800441225546
  C   5.17431798415755      7.18115887796319      8.57341661827532
  O   5.29165742389611      8.24502576592556      8.08138928571345
  N   5.30715321328202      2.87298683853298      9.10343051724591
  C   5.20771857532347      1.76615320596149      9.54775286130530
  O   5.09063447791062      0.70215983923564     10.03956261516057
  N   7.80578350381294      4.61224189904972      8.44990275474886
  N   2.57596399385287      4.33412209636328      9.67166052724083
  N   6.48582092246987      2.77196029324442      6.42320547001382
  N   3.84295522189194      4.29119599835472      6.71939759625996
  N   6.31574517594083      5.92529724622979      6.14060503918971
  N   3.89561446444689      6.17552042516482     11.69778159134389
  N   6.53868441002858      4.65684308344232     11.40231950278651
  N   4.06654125730926      3.02208579306870     11.98090963241649
  H   7.31426715086268      6.11530912424939      6.08146198306058
  H   5.89536893713314      6.84494312164857      6.28544297542237
  H   3.92147838696737      4.15204027813055      5.71391185013543
  H   3.28783323102834      5.13629593346033      6.83151156185815
  H   7.09778300169344      5.43620502681067     11.06523022788343
  H   7.09388058637894      3.81160775312067     11.29155296622771
  H   3.24718618124083      6.74349416717788     11.15609157070515
  H   4.65888748382885      6.81167998075007     11.91928030758323
  H   5.72243259042601      2.13719522262923      6.19814417475293
  H   7.13152006327071      2.20236584090376      6.96645777569946
  H   4.48623083909472      2.10223130439922     11.83539154614138
  H   3.06796467024351      2.83267737336816     12.04104854596988
  H   8.51478336734499      4.50466433988817      7.72717384499805
  H   8.02375914047941      3.90541814320425      9.14714338316158
  H   2.35664120144650      5.04082687434034      8.97472600692555
  H   1.86737529985373      4.44081370450964     10.39492623743913
  H   6.95638350324896      2.96238154537070      5.54088657877422
  H   7.98100109711205      5.52172994697907      8.87094969781526
  H   6.45949350493023      4.79715844457238     12.40759201456127
  H   4.33344846855794      3.29146054200913     12.92552789384449
  H   3.42836729873481      5.98554668808248     12.58195541509093
  H   2.40138939708580      3.42451107146205      9.25060438977839
  H   3.28420392670995      3.51138725114701      7.05602361905833
  H   6.04995028472826      5.65543502963446      5.19581293876308

40
Coordinates from ORCA-job geom
  Ni  5.80158385597219      4.41648175400931      7.65162137302285
  Ni  4.58023232520939      4.53085254416290     10.47019737799011
  N   5.07456587803615      6.00537993886502      9.00983772244082
  C   5.15689882738671      7.12281378492566      8.58625725935785
  O   5.26302762271503      8.19578170516301      8.11095128845505
  N   5.30727352689405      2.94195303773407      9.11188851044315
  C   5.22506983423400      1.82447104003587      9.53536315407638
  O   5.11891553430814      0.75143316746755     10.01050302247388
  N   7.82391146214358      4.61783339619052      8.42324114188804
  N   2.55819050328935      4.32890660065136      9.69819543314722
  N   6.50959861444420      2.75840781229319      6.38722554871039
  N   3.86272996756681      4.27653645039565      6.67812905868861
  N   6.34275325895364      5.93141564220744      6.10664877283233
  N   3.87157411982277      6.18868754256447     11.73443406429876
  N   6.51916803960575      4.67150479903118     11.44308711494182
  N   4.03935541798091      3.01594351255935     12.01517888357501
  H   7.34205037713445      5.99305632127613      5.92281881115987
  H   6.06697879637105      6.88332789308937      6.35574584793954
  H   3.90587881092817      4.10397686399383      5.67571292408023
  H   3.31932307367561      5.13019659932931      6.78350592923755
  H   7.07261235868360      5.43373888002119     11.06074756328235
  H   7.06313550479407      3.81824975603880     11.33740472647758
  H   3.19460365576122      6.74329498451831     11.21416702981682
  H   4.62956492036448      6.83860992251302     11.93308631610826
  H   5.75129508575725      2.10852788117033      6.18963397150918
  H   7.18710704262722      2.20382748741283      6.90682207751859
  H   4.31424290947930      2.06390044953325     11.76560944176296
  H   3.04015897306437      2.95505723225321     12.19979708119829
  H   8.56531595497258      4.49520341736983      7.73645711539886
  H   8.00291479086386      3.92294407420618      9.14322860900610
  H   2.37933187079206      5.02353423377792      8.97792428190881
  H   1.81618189012761      4.45117104663165     10.38438793562392
  H   6.94453469252457      2.95603070497369      5.48834292627987
  H   7.98294899452245      5.53351009664562      8.83714083807528
  H   6.47655000187111      4.84414330271386     12.44550868781585
  H   4.45998752985811      3.18060744396676     12.92730561989957
  H   3.43563392456363      5.99078078909865     12.63276595064670
  H   2.40016242446755      3.41302113865643      9.28436826233618
  H   3.30834639882382      3.51470538029905      7.05991080940418
  H   5.92300122940616      5.76619137225130      5.19421751716662

40
Coordinates from ORCA-job geom
  Ni  5.82720216046735      4.41390682964253      7.59103092281107
  Ni  4.55397529912380      4.53433501943224     10.53192989691733
  N   5.07573139583497      5.93818736084982      9.01188702146043
  C   5.14792119475463      7.06296421912671      8.60225991648009
  O   5.24600252820705      8.14181564146575      8.13760541821800
  N   5.30518811977212      3.01006866644984      9.11198972331454
  C   5.23507978841028      1.88357659573987      9.51731442705070
  O   5.13876819660022      0.80311141225991      9.97850350097691
  N   7.84141212480609      4.61490057144741      8.38491457886818
  N   2.54041769227711      4.33386056409335      9.73682564869755
  N   6.53095037212662      2.74989112557404      6.34313587880469
  N   3.87780156144298      4.26876449299383      6.63796707261195
  N   6.35602268593881      5.94664289758822      6.07652132546436
  N   3.85040796312669      6.19736402566970     11.78047305219961
  N   6.50375206920656      4.67888129988548     11.48391583766754
  N   4.02540417225656      2.99967299783327     12.04406603619035
  H   7.35252147352608      6.00331824659005      5.87704798661963
  H   6.09220521259886      6.89322231265473      6.35744015525797
  H   3.88849738144693      4.08879708265802      5.63606874180084
  H   3.33505898662882      5.12093437924496      6.75696952348797
  H   7.04067600414250      5.43887933797565     11.07450432355569
  H   7.04606277058738      3.82657566149741     11.36401409141544
  H   3.17925196009721      6.75938801418921     11.26061353396641
  H   4.60889247646148      6.84177945806622     11.99453358975728
  H   5.77289219463025      2.10436235707812      6.13087521012805
  H   7.20378601879861      2.18899878929494      6.86205909296033
  H   4.28911248638724      2.05354771349922     11.76164481469447
  H   3.02898077727958      2.94279275606634     12.24387459950262
  H   8.60503798129704      4.48945524356733      7.72359873044877
  H   7.98908006928792      3.91898350336070      9.11097681263084
  H   2.39367086812647      5.03027213380615      9.01106237531574
  H   1.77565780629611      4.45835754747800     10.39700369668805
  H   6.97377761150680      2.95625629398577      5.45010277099656
  H   7.98897376272390      5.52898055189625      8.80624718856578
  H   6.49442729217805      4.85870956074593     12.48585478883713
  H   4.46471418922818      3.13557183107736     12.95206838327383
  H   3.40571348359087      5.99088806001683     12.67254206260484
  H   2.39428906316128      3.41996315072306      9.31463441875261
  H   3.34037354498190      3.50874617086360      7.04668861819771
  H   5.91701926068188      5.80928612360970      5.16860423280408

40
Coordinates from ORCA-job geom
  Ni  5.83902148152848      4.40021798411579      7.52194883268409
  Ni  4.54230789570032      4.54777551057051     10.59990094964816
  N   5.06709282352234      5.87003869225796      9.00010935553334
  C   5.11464028062833      7.00015056534270      8.59716816131872
  O   5.19082053992150      8.08286904984596      8.13577747850425
  N   5.31520573557651      3.07805304669765      9.12203343105383
  C   5.26873378282672      1.94762598623883      9.52424801151344
  O   5.19398031878048      0.86446614574415      9.98481450900203
  N   7.84941185736599      4.63648161438797      8.31025091354576
  N   2.53250328115122      4.31405662513566      9.81000451968423
  N   6.53890436882266      2.72598936054557      6.29720450323106
  N   3.87138988439368      4.21561686615961      6.61788008519281
  N   6.31395255702904      5.94622738356314      6.01736888723629
  N   3.84390833427732      6.22103179147822     11.82605061968411
  N   6.50994989022873      4.72890213138100     11.50448044935597
  N   4.06557642545813      3.00070250565104     12.10286920118089
  H   7.30098123950460      6.00474966774657      5.77610313176199
  H   6.06321000210941      6.88602309740517      6.33140783423387
  H   3.83809251837249      4.02025053402874      5.61943133481892
  H   3.31982780564038      5.05982641407147      6.75175301912315
  H   7.01565773416160      5.48981034399763     11.05844180504496
  H   7.05849862001534      3.88320997470307     11.36760521920202
  H   3.15041661053949      6.76960773433841     11.32133618542122
  H   4.59806377075742      6.87725458437636     12.01844514068602
  H   6.95669511698483      2.93346525151271      5.39245637378525
  H   5.78723524580046      2.06629789944155      6.10698512819859
  H   4.32084491710512      2.06169218155112     11.79019750041550
  H   3.07729407338260      2.93956551254007     12.33818777554652
  H   8.62702757241916      4.51418928898684      7.66494343986230
  H   7.99142151628913      3.95335835413969      9.04950420886596
  H   2.39431776635184      4.99843159302412      9.07117965090800
  H   1.75432972465036      4.43870958291146     10.45419318605250
  H   7.23460142255289      2.18172427841560      6.80353274637640
  H   7.97391442870893      5.55756704107551      8.72355583545516
  H   6.54459317047602      4.92143258024456     12.50342079054787
  H   4.54008537630656      3.11988784350303     12.99529526237006
  H   3.42500295838340      6.01243496517282     12.73003307958203
  H   2.40535166670101      3.39370420762045      9.39594685779679
  H   3.36792201098937      3.45419639638762      7.06558852818151
  H   5.83392527458300      5.82841541368663      5.12771605739006

40
Coordinates from ORCA-job geom
  Ni  5.88581137781003      4.39052452978575      7.46120792137669
  Ni  4.49621444478355      4.55671401233510     10.65794516239910
  N   5.08919880980667      5.80806510400605      9.01115003759753
  C   5.15858620074486      6.93950683812665      8.61113280726341
  O   5.25733263300695      8.02049652823344      8.14713653579349
  N   5.29250097818924      3.13918637847548      9.10877284103683
  C   5.22236819378840      2.00839769648456      9.51039607767443
  O   5.12273004966435      0.92823851685798      9.97630225693323
  N   7.87682087798166      4.59317355085158      8.29730865785579
  N   2.50403328682640      4.35184774059163      9.82423204963317
  N   6.57805336611219      2.71249950844049      6.25217255877680
  N   3.91423308542497      4.24426658718436      6.56839901394183
  N   6.38079343338779      5.95517350058082      5.99989194726403
  N   3.80599020465481      6.23522905029478     11.86816829789369
  N   6.46683776688211      4.70463100656376     11.55363967853174
  N   4.00140511420848      2.99196686193653     12.12019514921537
  H   7.37285702018821      6.02944933660085      5.78530373024928
  H   6.11136735370572      6.88503467901773      6.32872613351425
  H   3.84674668277523      4.05068373479526      5.57149569912043
  H   3.38434424822107      5.09886323223964      6.72173910346525
  H   6.97072257693534      5.45406875502994     11.08655367039406
  H   6.99777343086075      3.84972884001416     11.40558071624307
  H   3.19749224181436      6.83868758924757     11.31824388320830
  H   4.56969262433540      6.84008336395335     12.16323066726367
  H   5.81432235297495      2.12791407160360      5.91893043419670
  H   7.15174316220162      2.08955441886585      6.81764850208116
  H   4.26942801368681      2.06208620688788     11.79018919544708
  H   3.00967501265125      2.91849533680534     12.33660477002595
  H   8.67921477310420      4.45304782192061      7.68710870053573
  H   7.96740088032785      3.90813759000151      9.04285941479631
  H   2.40917201901980      5.03699641452817      9.07930737448434
  H   1.70348695965086      4.49019752703843     10.43730604148686
  H   7.13451807071990      2.92808137019311      5.42754612533439
  H   8.00143378149450      5.51116317636472      8.71732259795103
  H   6.53018241648764      4.90169760963116     12.55015053894011
  H   4.46056813064077      3.09726309945286     13.02227727839386
  H   3.28667863112233      6.01904658399346     12.71654882251971
  H   2.37932613073064      3.43380862697630      9.40431927548575
  H   3.41236289899216      3.49330463495163      7.03521759284177
  H   5.92329076408334      5.84869856913539      5.09710873882986

40
Coordinates from ORCA-job geom
  Ni  5.90888583581696      4.36262054388840      7.37858959173078
  Ni  4.47330551991544      4.58453622792138     10.74257748550115
  N   5.07878247828301      5.75196081565033      9.02280814051740
  C   5.15146711839310      6.86903911156488      8.58308542567160
  O   5.25790271481818      7.93235196033783      8.07608968633817
  N   5.30343565767885      3.19519267663631      9.09825303895547
  C   5.23029522351167      2.07846097304932      9.53874488767742
  O   5.12358175847683      1.01551458799422     10.04647131211469
  N   7.87516380048420      4.60089269825540      8.24395466115521
  N   2.50682186084368      4.34671129476491      9.87742093143858
  N   6.59586852238305      2.69167749026581      6.17530744655464
  N   3.91661909167289      4.18965820631893      6.55385050816004
  N   6.35887091217230      5.93471757701732      5.93322830193193
  N   3.78600001196548      6.25538996165381     11.94595913375005
  N   6.46551091973536      4.75691256425479     11.56733848834566
  N   4.02275762875517      3.01314175957207     12.18839103554983
  H   7.34330802475471      6.01213516829265      5.68780967821995
  H   6.09728900783578      6.85748762371153      6.28887488196051
  H   3.78920238882488      4.07180087259060      5.55125203276267
  H   3.37240587503510      5.00959556164926      6.81050987721564
  H   6.91083043651410      5.55986369766471     11.13049760377008
  H   7.00974398756509      3.93757723970537     11.30881619536319
  H   3.85693513951812      7.10755470786012     11.39199150907610
  H   4.32238133714232      6.43656951319158     12.79141825796944
  H   6.06490079763109      2.51534828288783      5.32541680281713
  H   6.51671588031815      1.83851957345600      6.72662990713007
  H   4.28534146466597      2.09047995613524     11.83317890557649
  H   3.03804486708830      2.93512394311587     12.43249551681498
  H   8.70404922642867      4.58094807081132      7.65427832792425
  H   7.99544285785935      3.86070223135318      8.93032823699448
  H   2.38784647911109      5.08589819455436      9.18973616892981
  H   1.67811792474958      4.36944374699915     10.46725584138524
  H   7.56802023995629      2.73531340285131      5.87782728192808
  H   7.90901157490084      5.48360548446451      8.74793279569874
  H   6.59265234581708      4.87232783545190     12.57025687870687
  H   4.50841407164612      3.10702402583951     13.07759823725645
  H   2.81631007610157      6.20768330109521     12.25076715802709
  H   2.47096787774855      3.46316923800816      9.37503517782226
  H   3.47148026841085      3.38774917207782      6.99278044947284
  H   5.87202879546763      5.84131070708466      5.04461220178129

40
Coordinates from ORCA-job geom
  Ni  5.96588120490669      4.32222812421838      7.25720009381835
  Ni  4.41558295323666      4.62449218560188     10.86491320649511
  N   5.03232432940961      5.72440982910264      9.14867646906901
  C   5.15936398860937      6.78335352498796      8.60226880877771
  O   5.32357311071859      7.78519553643928      7.98321660345546
  N   5.35049811855125      3.22243655927917      8.97247353041107
  C   5.22302085156173      2.16514207214708      9.52166182102628
  O   5.05816336755687      1.16501631365965     10.14369865542159
  N   7.89096924000974      4.62784150877747      8.17083239074779
  N   2.49201366902273      4.31939007232138      9.94910645462671
  N   6.64509452056987      2.65560348520905      6.07723036494022
  N   3.95435718367011      4.21243183475567      6.50062677996796
  N   6.39107036779974      5.91662317684232      5.86134652422960
  N   3.73730504554169      6.29267008673194     12.04276409085594
  N   6.42714467744195      4.73212020063586     11.62091858178336
  N   3.98887704176382      3.03137230267982     12.26150308909791
  H   7.37259907924341      6.01283029151738      5.61148308280395
  H   6.12046717999825      6.81978419667352      6.26167685853499
  H   3.78135014002885      4.11417098273630      5.50290162328018
  H   3.44297048732084      5.04071451890234      6.79638635427391
  H   6.87104645057173      5.52309503930689     11.16153156661125
  H   6.93680638168464      3.89931941244229     11.33497242635246
  H   3.83818127746732      7.13927400058975     11.48482253859245
  H   4.25830536767515      6.46577508041918     12.89950656031677
  H   6.11852960406435      2.47849612865179      5.22472545494311
  H   6.55222398395405      1.80955256656126      6.63739848736849
  H   4.25930259773696      2.12821738538370     11.86104580541317
  H   3.00732634461949      2.93580701286967     12.51145480083221
  H   8.73918521724270      4.61593537955395      7.60923100315990
  H   7.99847471547266      3.90131995629818      8.87372399097627
  H   2.38206857671127      5.04944525433033      9.25026555512661
  H   1.64351303407937      4.32476144412559     10.51038357969011
  H   7.62022363228717      2.68885629070348      5.78825796897512
  H   7.88919903531063      5.51832586003096      8.66297904189124
  H   6.59964851248235      4.84113530445689     12.61761999407309
  H   4.48383450807356      3.09754342763444     13.14790885443790
  H   2.75991865444590      6.26350099621415     12.32448439965293
  H   2.49748033647129      3.43176224854819      9.45185610375707
  H   3.51262328397032      3.41532369979803      6.95145121526948
  H   5.89619192871472      5.85073670885974      4.97486526893945
